[Wien] irrep_1.error,irrep.error

Dear Wien2k Experts and Users, I am trying to calculate electronic band structure and DOS by inclusion of non-spin polarized spin-orbit interactions in my calculations for a lead(Pb) based compound.In the process, initso_lapw was successfully completed with all default settings.But while doing

[Wien] (no subject)

Dear All I am doing the initialization but getting this problem,   check in  .outputsgroup  for proper symmetry, compare        with your struct file and later with  .outputs        sgroup has also produced a new struct file based on your old one.        If you see warnings above, consider

Re: [Wien] (no subject)

Hi Sikander, Try to accept the case.struct suggested by sgroup and see what happens. Other option is to use x patchsymm and use the case.struct generated. You have a problem with the symmetry operations. Have you edited the case.struct keeping the previous symmetry operations ? All

Re: [Wien] SO coupling and mBJ

Maybe hybrid functionals, but the problem is that at the moment SOC can not be used with hybrid functionals. On Fri, 30 May 2014, Luis Ogando wrote: Dear Wien2k community,    I have successfully optimized GaN in the zinc blend phase using LSDA. After that, I got the band structure using LSDA

Re: [Wien] SO coupling and mBJ

Dear Tran, Thank you for your comment. I am interested in extracting kp parameters (effective masses, ...) from the calculated band structure. Do you believe that the bands can be significantly deformed in theses results or the main effect should be a rigid displacement of the bands ?

Re: [Wien] SO coupling and mBJ

Usually the effect does not consist of a rigid shift and in fact, mBJ does not seem that good for effective masses as shwon in these articles: http://journals.aps.org/prb/abstract/10.1103/PhysRevB.82.205212 http://iopscience.iop.org/0953-8984/24/20/205503/

Re: [Wien] SO coupling and mBJ

From my experience with CdTe the effective mass is affected by mBJ. I have not quantified m*, but the curvature looks optically very different. Oleg On Fri, May 30, 2014 at 12:55 PM, Luis Ogando lcoda...@gmail.com wrote: Dear Tran, Thank you for your comment. I am interested in

Re: [Wien] SO coupling and mBJ

What about the LSDA results ? Thanks, Luis 2014-05-30 14:09 GMT-03:00 t...@theochem.tuwien.ac.at: Usually the effect does not consist of a rigid shift and in fact, mBJ does not seem that good for effective masses as shwon in these articles:

[Wien] Is there a way to calculate jdos without prior generation of matrix elements with optic?

Dear wien2k community, I'm wandering whether it is possible to generate jdos with joint without prior generating matrix elements with optic. It is my understanding that the matrix elements are never used for jdos. On the other hand, optic requires a lot of computational effort. Thank you,

[Wien] About structure on xcrysden

*Dears users and developers,* *Is it normal that there is no bonds between atoms on the lattice structure viewed with XCRYSDEN??* *Thank you* -- *Cordialement*** *B.ABRAIME* *Master Physique Informatique* *LMPHE* *Faculté des sciences

Re: [Wien] About structure on xcrysden

Sometimes it happens. In xcrysden go to Modify Atomic radius There it is possible to set the chemical connectivity factor for individual atoms. Oleg On May 30, 2014 5:25 PM, Brahim ABRAIME b.abra...@gmail.com wrote: *Dears users and developers,* *Is it normal that there is no bonds

Re: [Wien] About structure on xcrysden

So,nothing to worry about,it is normal and no problem with my work? 2014-05-30 23:09 GMT+01:00 Oleg Rubel oru...@lakeheadu.ca: Sometimes it happens. In xcrysden go to Modify Atomic radius There it is possible to set the chemical connectivity factor for individual atoms. Oleg On May 30,